element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_223_jk_j Parameter names: ['a', 'y1', 'y2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7882', '0.64988921', '0.13690715', '0.64794988', '0.81519125'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.25 0.64988921 0.14988921] [0. 0.64794988 0.81519125] [0.25 0.13690715 0.63690715]] spacegroup = 223 cell = [[10.7882, 0, 0], [0, 10.7882, 0], [0, 0, 10.7882]] ========================================= Step Time Energy fmax BFGS: 0 17:30:12 -639.439735 2.162023 BFGS: 1 17:30:13 -641.335160 0.930224 BFGS: 2 17:30:13 -641.868949 0.181790 BFGS: 3 17:30:13 -641.888783 0.177555 BFGS: 4 17:30:13 -641.906639 0.158211 BFGS: 5 17:30:13 -641.910597 0.148977 BFGS: 6 17:30:14 -641.914572 0.138258 BFGS: 7 17:30:14 -641.916666 0.134592 BFGS: 8 17:30:14 -641.921728 0.127303 BFGS: 9 17:30:14 -641.931441 0.131098 BFGS: 10 17:30:14 -641.943928 0.157381 BFGS: 11 17:30:14 -641.956932 0.159341 BFGS: 12 17:30:15 -641.969688 0.142011 BFGS: 13 17:30:15 -641.980835 0.107180 BFGS: 14 17:30:15 -641.988445 0.054180 BFGS: 15 17:30:15 -641.990186 0.008590 BFGS: 16 17:30:15 -641.990243 0.002960 BFGS: 17 17:30:16 -641.990257 0.000073 BFGS: 18 17:30:16 -641.990257 0.000007 BFGS: 19 17:30:17 -641.990257 0.000001 BFGS: 20 17:30:17 -641.990257 0.000000 BFGS: 21 17:30:17 -641.990257 0.000000 Minimization converged after 21 steps. Maximum force component: 3.897967531593656e-09 eV/Angstrom Maximum stress component: 9.97850198389934e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 6.52826498e-01 1.52826498e-01] [7.50000000e-01 3.47173502e-01 1.52826498e-01] [7.50000000e-01 6.52826498e-01 8.47173502e-01] [2.50000000e-01 3.47173502e-01 8.47173502e-01] [1.52826498e-01 2.50000000e-01 6.52826498e-01] [1.52826498e-01 7.50000000e-01 3.47173502e-01] [8.47173502e-01 7.50000000e-01 6.52826498e-01] [8.47173502e-01 2.50000000e-01 3.47173502e-01] [6.52826498e-01 1.52826498e-01 2.50000000e-01] [3.47173502e-01 1.52826498e-01 7.50000000e-01] [6.52826498e-01 8.47173502e-01 7.50000000e-01] [3.47173502e-01 8.47173502e-01 2.50000000e-01] [7.50000000e-01 3.47173502e-01 8.47173502e-01] [2.50000000e-01 6.52826498e-01 8.47173502e-01] [2.50000000e-01 3.47173502e-01 1.52826498e-01] [7.50000000e-01 6.52826498e-01 1.52826498e-01] [8.47173502e-01 7.50000000e-01 3.47173502e-01] [8.47173502e-01 2.50000000e-01 6.52826498e-01] [1.52826498e-01 2.50000000e-01 3.47173502e-01] [1.52826498e-01 7.50000000e-01 6.52826498e-01] [3.47173502e-01 8.47173502e-01 7.50000000e-01] [6.52826498e-01 8.47173502e-01 2.50000000e-01] [3.47173502e-01 1.52826498e-01 2.50000000e-01] [6.52826498e-01 1.52826498e-01 7.50000000e-01] [4.11643471e-17 6.47564658e-01 8.11544062e-01] [4.11643471e-17 3.52435342e-01 8.11544062e-01] [4.11643471e-17 6.47564658e-01 1.88455938e-01] [4.11643471e-17 3.52435342e-01 1.88455938e-01] [8.11544062e-01 0.00000000e+00 6.47564658e-01] [8.11544062e-01 1.07689491e-34 3.52435342e-01] [1.88455938e-01 0.00000000e+00 6.47564658e-01] [1.88455938e-01 0.00000000e+00 3.52435342e-01] [6.47564658e-01 8.11544062e-01 2.05821736e-17] [3.52435342e-01 8.11544062e-01 2.05821736e-17] [6.47564658e-01 1.88455938e-01 2.05821736e-17] [3.52435342e-01 1.88455938e-01 2.05821736e-17] [1.47564658e-01 5.00000000e-01 6.88455938e-01] [8.52435342e-01 5.00000000e-01 6.88455938e-01] [1.47564658e-01 5.00000000e-01 3.11544062e-01] [8.52435342e-01 5.00000000e-01 3.11544062e-01] [5.00000000e-01 3.11544062e-01 8.52435342e-01] [5.00000000e-01 3.11544062e-01 1.47564658e-01] [5.00000000e-01 6.88455938e-01 8.52435342e-01] [5.00000000e-01 6.88455938e-01 1.47564658e-01] [3.11544062e-01 1.47564658e-01 5.00000000e-01] [3.11544062e-01 8.52435342e-01 5.00000000e-01] [6.88455938e-01 1.47564658e-01 5.00000000e-01] [6.88455938e-01 8.52435342e-01 5.00000000e-01] [2.50000000e-01 1.36540666e-01 6.36540666e-01] [7.50000000e-01 8.63459334e-01 6.36540666e-01] [7.50000000e-01 1.36540666e-01 3.63459334e-01] [2.50000000e-01 8.63459334e-01 3.63459334e-01] [6.36540666e-01 2.50000000e-01 1.36540666e-01] [6.36540666e-01 7.50000000e-01 8.63459334e-01] [3.63459334e-01 7.50000000e-01 1.36540666e-01] [3.63459334e-01 2.50000000e-01 8.63459334e-01] [1.36540666e-01 6.36540666e-01 2.50000000e-01] [8.63459334e-01 6.36540666e-01 7.50000000e-01] [1.36540666e-01 3.63459334e-01 7.50000000e-01] [8.63459334e-01 3.63459334e-01 2.50000000e-01] [7.50000000e-01 8.63459334e-01 3.63459334e-01] [2.50000000e-01 1.36540666e-01 3.63459334e-01] [2.50000000e-01 8.63459334e-01 6.36540666e-01] [7.50000000e-01 1.36540666e-01 6.36540666e-01] [3.63459334e-01 7.50000000e-01 8.63459334e-01] [3.63459334e-01 2.50000000e-01 1.36540666e-01] [6.36540666e-01 2.50000000e-01 8.63459334e-01] [6.36540666e-01 7.50000000e-01 1.36540666e-01] [8.63459334e-01 3.63459334e-01 7.50000000e-01] [1.36540666e-01 3.63459334e-01 2.50000000e-01] [8.63459334e-01 6.36540666e-01 2.50000000e-01] [1.36540666e-01 6.36540666e-01 7.50000000e-01]] cellpar = Cell([[10.730461744907206, -3.8859705603615004e-32, -2.1912616913664687e-32], [-3.898799774223857e-32, 10.730461744907206, 4.056562902043205e-18], [1.0886183290886309e-33, 4.056562902043179e-18, 10.730461744907206]]) forces = [[-2.01701308e-30 -3.12504389e-09 -3.12504389e-09] [ 3.52701740e-31 3.12504389e-09 -3.12504389e-09] [ 8.81754351e-31 -3.12504389e-09 3.12504389e-09] [-1.10374769e-41 3.12504389e-09 3.12504389e-09] [-3.12504389e-09 -1.18351338e-27 -3.12504389e-09] [-3.12504389e-09 1.18148534e-27 3.12504389e-09] [ 3.12504389e-09 -1.18210257e-27 -3.12504389e-09] [ 3.12504389e-09 1.18174987e-27 3.12504389e-09] [-3.12504389e-09 -3.12504389e-09 -1.18421878e-27] [ 3.12504389e-09 -3.12504389e-09 -1.18033906e-27] [-3.12504389e-09 3.12504389e-09 1.18245527e-27] [ 3.12504389e-09 3.12504389e-09 1.18205848e-27] [-1.10374769e-41 3.12504389e-09 3.12504389e-09] [-1.76350870e-31 -3.12504389e-09 3.12504389e-09] [-1.05810522e-30 3.12504389e-09 -3.12504389e-09] [ 1.07943256e-41 -3.12504389e-09 -3.12504389e-09] [ 3.12504389e-09 1.17998636e-27 3.12504389e-09] [ 3.12504389e-09 -1.17998636e-27 -3.12504389e-09] [-3.12504389e-09 1.18077994e-27 3.12504389e-09] [-3.12504389e-09 -1.18139717e-27 -3.12504389e-09] [ 3.12504389e-09 3.12504389e-09 1.18033906e-27] [-3.12504389e-09 3.12504389e-09 1.18280797e-27] [ 3.12504389e-09 -3.12504389e-09 -1.18386608e-27] [-3.12504389e-09 -3.12504389e-09 -1.18210257e-27] [-1.65328941e-32 -4.79661539e-10 3.30913914e-11] [-6.61315763e-32 4.79661539e-10 3.30913914e-11] [ 8.81754351e-32 -4.79661539e-10 -3.30913914e-11] [-1.74615663e-42 4.79661539e-10 -3.30913914e-11] [ 3.30913914e-11 -1.81332104e-28 -4.79661539e-10] [ 3.30913914e-11 1.81332104e-28 4.79661539e-10] [-3.30913914e-11 -1.81332104e-28 -4.79661539e-10] [-3.30913914e-11 1.81243929e-28 4.79661539e-10] [-4.79661539e-10 3.30913914e-11 1.25540164e-29] [ 4.79661539e-10 3.30913914e-11 1.24437971e-29] [-4.79661539e-10 -3.30913914e-11 -1.24437971e-29] [ 4.79661539e-10 -3.30913914e-11 -1.25705493e-29] [-4.79661539e-10 -1.21572269e-29 -3.30913914e-11] [ 4.79661539e-10 -1.28626304e-29 -3.30913914e-11] [-4.79661539e-10 1.23335778e-29 3.30913914e-11] [ 4.79661539e-10 1.26862795e-29 3.30913914e-11] [ 1.76350870e-31 3.30913914e-11 4.79661539e-10] [-3.52701740e-31 3.30913914e-11 -4.79661539e-10] [-3.52701740e-31 -3.30913914e-11 4.79661539e-10] [ 1.76350870e-31 -3.30913914e-11 -4.79661539e-10] [ 3.30913914e-11 -4.79661539e-10 -1.81684806e-28] [ 3.30913914e-11 4.79661539e-10 1.81508455e-28] [-3.30913914e-11 -4.79661539e-10 -1.81155753e-28] [-3.30913914e-11 4.79661539e-10 1.81155753e-28] [ 1.04157233e-30 3.89796753e-09 3.89796753e-09] [-7.05403480e-31 -3.89796753e-09 3.89796753e-09] [-1.41080696e-30 3.89796753e-09 -3.89796753e-09] [-4.40877175e-31 -3.89796753e-09 -3.89796753e-09] [ 3.89796753e-09 1.47430000e-27 3.89796753e-09] [ 3.89796753e-09 -1.47500541e-27 -3.89796753e-09] [-3.89796753e-09 1.47385913e-27 3.89796753e-09] [-3.89796753e-09 -1.47006758e-27 -3.89796753e-09] [ 3.89796753e-09 3.89796753e-09 1.47377095e-27] [-3.89796753e-09 3.89796753e-09 1.47218379e-27] [ 3.89796753e-09 -3.89796753e-09 -1.47359460e-27] [-3.89796753e-09 -3.89796753e-09 -1.47103751e-27] [ 7.05403480e-31 -3.89796753e-09 -3.89796753e-09] [-3.08614023e-31 3.89796753e-09 -3.89796753e-09] [-1.76350870e-31 -3.89796753e-09 3.89796753e-09] [ 7.05403480e-31 3.89796753e-09 3.89796753e-09] [-3.89796753e-09 -1.47288920e-27 -3.89796753e-09] [-3.89796753e-09 1.47288920e-27 3.89796753e-09] [ 3.89796753e-09 -1.47359460e-27 -3.89796753e-09] [ 3.89796753e-09 1.47447635e-27 3.89796753e-09] [-3.89796753e-09 -3.89796753e-09 -1.47288920e-27] [ 3.89796753e-09 -3.89796753e-09 -1.47474088e-27] [-3.89796753e-09 3.89796753e-09 1.47341825e-27] [ 3.89796753e-09 3.89796753e-09 1.47147839e-27]] stress = [-9.97850198e-13 -9.97850198e-13 -9.97850198e-13 -9.99222870e-29 -5.70929346e-34 -4.22203379e-50] energy per atom = -8.91653134531024 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0